Showing metabocard for TG(12:0/a-17:0/i-12:0)[rac] (BMDB0077035)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 05:14:53 UTC
Update Date2020-04-22 17:19:14 UTC
BMDB IDBMDB0077035
Secondary Accession Numbers
  • BMDB77035
Metabolite Identification
Common NameTG(12:0/a-17:0/i-12:0)[rac]
DescriptionTG(12:0/a-17:0/i-12:0)[rac] belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review a significant number of articles have been published on TG(12:0/a-17:0/i-12:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-dodecanoyl-2-anteisoheptadecanoyl-3-isododecanoyl-glycerolLipid Annotator, HMDB
TG(12:0/a-17:0/i-12:0)[rac]Lipid Annotator
TG(12:0/a-17:0/i-12:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(41:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(12:0/a-17:0/i-12:0)Lipid Annotator, HMDB
Tracylglycerol(12:0/a-17:0/i-12:0)Lipid Annotator, HMDB
Tracylglycerol(41:0)Lipid Annotator, HMDB
TG(41:0)Lipid Annotator, HMDB
(2S)-1-(Dodecanoyloxy)-3-[(10-methylundecanoyl)oxy]propan-2-yl 14-methylhexadecanoic acidGenerator, HMDB
Chemical FormulaC44H84O6
Average Molecular Weight709.15
Monoisotopic Molecular Weight708.626790425
IUPAC Name(2S)-1-(dodecanoyloxy)-3-[(10-methylundecanoyl)oxy]propan-2-yl 14-methylhexadecanoate
Traditional Name(2S)-1-(dodecanoyloxy)-3-[(10-methylundecanoyl)oxy]propan-2-yl 14-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C44H84O6/c1-6-8-9-10-11-14-18-24-29-34-42(45)48-37-41(38-49-43(46)35-30-25-21-20-22-27-32-39(3)4)50-44(47)36-31-26-19-16-13-12-15-17-23-28-33-40(5)7-2/h39-41H,6-38H2,1-5H3/t40?,41-/m0/s1
InChI KeyPSUSJNKNUWVBGY-ABUZLUSGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.9ALOGPS
logP15.5ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity208.98 m³·mol⁻¹ChemAxon
Polarizability93.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-4b1418c1e9d97e430859View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-4b1418c1e9d97e430859View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-0000990700-4a43a9cab0d5a84437bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-e6897a9b687f0c90fc34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-e6897a9b687f0c90fc34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-0110990700-c5c3190d048c5acc9ce0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-64b3b811c7fc9955909eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-64b3b811c7fc9955909eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000900-64b3b811c7fc9955909eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-8e166db45d26b6edb44fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-8e166db45d26b6edb44fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0emo-0090990900-20b133922a74b944d981View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5540213900-a3d29b0fd9110d5c21d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-9430113000-8d0d80ea0ac8b04b4867View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbi-9772100000-1f4069de4df666cd2d7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0620430900-3e64c50e3f03e0095095View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0390110000-7a85bf7ff5b5a07219a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1970100000-0298aa817eff233fbb2dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0095645
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB067431
KNApSAcK IDNot Available
Chemspider ID74859628
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803818
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available